CAS RN: 173999-48-9
5-Bromo-N-ethylnicotinamide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250623 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS173999-48-9
- Purity/Analytical Methods: >99.0%
173999-48-9 / 5-bromo-N-ethylpyridine-3-carboxamide
Basic Information
CAS
173999-48-9
Multi CAS
No
Molecular Formula
C8H9BrN2O
Molecular Weight
229.070000
Exact Mass
227.989830
SMILES
CCNC(=O)C1=CC(=CN=C1)Br
InChI
InChI=1S/C8H9BrN2O/c1-2-11-8(12)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3,(H,11,12)
InChIKey
LBNZQARQDQMTGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.94
TPSA
41.99
LogP / Solubility
WLOGP
1.59
MLOGP
1.41
XLogP3
1
Consensus LogP
1.33
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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